(3R,4S)-3-amino-1-[(4-aminooxolan-3-yl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

C15H26BN5O8S — CID 164837924

IUPAC(3R,4S)-3-amino-1-[(4-aminooxolan-3-yl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESNC1COCC1N(c1ncco1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIInChI=1S/C15H26BN5O8S/c17-11-7-28-8-12(11)21(14-19-4-5-29-14)30(26,27)20-6-10(2-1-3-16(24)25)15(18,9-20)13(22)23/h4-5,10-12,24-25H,1-3,6-9,17-18H2,(H,22,23)/t10-,11?,12?,15-/m0/s1
InChIKeyPSRZKGFFYMGINK-QZLRTXKQSA-N
MW447.28 g/mol
LogP-2.58
Rot. Bonds9

About (3R,4S)-3-amino-1-[(4-aminooxolan-3-yl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

(3R,4S)-3-amino-1-[(4-aminooxolan-3-yl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 164837924) has the molecular formula C15H26BN5O8S and a molecular weight of 447.28 g/mol. Its IUPAC name is (3R,4S)-3-amino-1-[(4-aminooxolan-3-yl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-amino-1-[(4-aminooxolan-3-yl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
PubChem CID164837924
Molecular FormulaC15H26BN5O8S
Molecular Weight447.28 g/mol
Exact Mass447.16
IUPAC Name(3R,4S)-3-amino-1-[(4-aminooxolan-3-yl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESNC1COCC1N(c1ncco1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIInChI=1S/C15H26BN5O8S/c17-11-7-28-8-12(11)21(14-19-4-5-29-14)30(26,27)20-6-10(2-1-3-16(24)25)15(18,9-20)13(22)23/h4-5,10-12,24-25H,1-3,6-9,17-18H2,(H,22,23)/t10-,11?,12?,15-/m0/s1
InChIKeyPSRZKGFFYMGINK-QZLRTXKQSA-N
XLogP-2.58
TPSA205.68 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.28
LogP ≤ 5-2.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-amino-1-[(4-aminooxolan-3-yl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-amino-1-[(4-aminooxolan-3-yl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 164837924) is (3R,4S)-3-amino-1-[(4-aminooxolan-3-yl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-amino-1-[(4-aminooxolan-3-yl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-amino-1-[(4-aminooxolan-3-yl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is NC1COCC1N(c1ncco1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.
What is the InChIKey of (3R,4S)-3-amino-1-[(4-aminooxolan-3-yl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PSRZKGFFYMGINK-QZLRTXKQSA-N. The full InChI is InChI=1S/C15H26BN5O8S/c17-11-7-28-8-12(11)21(14-19-4-5-29-14)30(26,27)20-6-10(2-1-3-16(24)25)15(18,9-20)13(22)23/h4-5,10-12,24-25H,1-3,6-9,17-18H2,(H,22,23)/t10-,11?,12?,15-/m0/s1.
What are the key properties of (3R,4S)-3-amino-1-[(4-aminooxolan-3-yl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-3-amino-1-[(4-aminooxolan-3-yl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 447.28 g/mol, XLogP of -2.58, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-amino-1-[(4-aminooxolan-3-yl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 164837924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).